BDE

N'-[(1E)-(3,5-DIBROMO-2,4-DIHYDROXYPHENYL)METHYLENE]NICOTINOHYDRAZIDE

Created:	2006-04-10
Last modified:	2011-06-04

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1 entries where BDE is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	30
Chiral Atom Count	0
Bond Count	31
Aromatic Bond Count	12

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Chemical Component Summary
Name	N'-[(1E)-(3,5-DIBROMO-2,4-DIHYDROXYPHENYL)METHYLENE]NICOTINOHYDRAZIDE
Systematic Name (OpenEye OEToolkits)	N-[(3,5-dibromo-2,4-dihydroxy-phenyl)methylideneamino]pyridine-3-carboxamide
Formula	C₁₃ H₉ Br₂ N₃ O₃
Molecular Weight	415.037
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(N\N=C\c1cc(Br)c(O)c(Br)c1O)c2cccnc2
SMILES	CACTVS	3.341	Oc1c(Br)cc(C=NNC(=O)c2cccnc2)c(O)c1Br
SMILES	OpenEye OEToolkits	1.5.0	c1cc(cnc1)C(=O)NN=Cc2cc(c(c(c2O)Br)O)Br
Canonical SMILES	CACTVS	3.341	Oc1c(Br)cc(/C=N/NC(=O)c2cccnc2)c(O)c1Br
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1cc(cnc1)C(=O)N/N=C/c2cc(c(c(c2O)Br)O)Br
InChI	InChI	1.03	InChI=1S/C13H9Br2N3O3/c14-9-4-8(11(19)10(15)12(9)20)6-17-18-13(21)7-2-1-3-16-5-7/h1-6,19-20H,(H,18,21)/b17-6+
InChIKey	InChI	1.03	PYVJEAZDEZTGIS-UBKPWBPPSA-N

Drug Info: DrugBank

DrugBank ID	DB07445
Name	N'-[(1E)-(3,5-DIBROMO-2,4-DIHYDROXYPHENYL)METHYLENE]NICOTINOHYDRAZIDE
Groups	experimental
Synonyms	N'-[(1E)-(3,5-DIBROMO-2,4-DIHYDROXYPHENYL)METHYLENE]NICOTINOHYDRAZIDE

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
3-hydroxyacyl-[acyl-carrier-protein] dehydratase FabZ	MEQSHQNLQSQFFIEHILQILPHRYPMLLVDRIIELQANKKIVAYKNITF...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682